4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 501014
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)CN(Cc2n[nH]c(c2)C(C)(C)C)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C20H28N4O2/c1-20(2,3)18-11-16(21-22-18)13-23-9-10-24(19(25)14-23)12-15-5-7-17(26-4)8-6-15/h5-8,11H,9-10,12-14H2,1-4H3,(H,21,22)
• InChIKey: JJHXGHFZOHCQJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-(4-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.914893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2181323
• LogD (pH = 7.4): 2.2782032
• Log P: 2.2790256
• 摩尔折射率: 103.1163 cm^3
• 极化性: 39.583 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.75
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6